[(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 839064
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(CCC(CN(Cc2oc(cc2)CC)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: CCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O/c1-2-23-9-10-24(28-23)19-26(18-21-6-5-13-25-16-21)17-20-11-14-27(15-12-20)22-7-3-4-8-22/h5-6,9-10,13,16,20,22H,2-4,7-8,11-12,14-15,17-19H2,1H3
• InChIKey: NTNZUVMCMLMUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-ethyl-2-furyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9870698
• LogD (pH = 7.4): 0.5258029
• Log P: 4.045882
• 摩尔折射率: 115.8033 cm^3
• 极化性: 45.047443 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.4
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7